Feature: Add D3hessCalculation for d3hess.x in Quantum ESPRESSO#1225
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ValkScripter wants to merge 1 commit intoaiidateam:mainfrom
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Feature: Add D3hessCalculation for d3hess.x in Quantum ESPRESSO#1225ValkScripter wants to merge 1 commit intoaiidateam:mainfrom
ValkScripter wants to merge 1 commit intoaiidateam:mainfrom
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- Implement `D3hessCalculation` class in `d3hess.py` - Inherits from `NamelistsCalculation` - Computes Hessian matrix of DFT-D3 dispersion - Uses symlink by default so that `aiida.hess` file is also added to the parent SCF for further processing from the SCF. - Update `pyproject.toml` to include entry point for `d3hess`
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This PR will add a simple implementation of a
D3hessCalculationclass ind3hess.pyto support thed3hess.xcode.It inherits from
NamelistsCalculationand has a unique input : a remote_folder of a finished SCF calculation.The code computes the Hessian matrix of DFT-D3 dispersion (reminder:
dftd3_threebodymust be deactivated in the SCF calculation cf. corresponding input description on QE website) and adds it to the remote folder of the SCF calculation.I used parent folder symlinking by default so that the produced
aiida.hessfile is added to the parent SCF folder to allow for further (post-)processing directly from the SCF calculation.This means that a phonon WorkChain can be done as usual, taking the remote folder of an SCF calculation and not the D3hess calculation's.
Updated
pyproject.tomlto include an entry point ford3hess.